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[ Källkod: chemps2  ]

Paket: python3-chemps2 (1.8.11-1build1)

Länkar för python3-chemps2

python3-chemps2

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Original Maintainers:

  • Debichem Team (E-postarkiv)
  • Sebastian Wouters
  • Michael Banck

Externa resurser:

Liknande paket:

Python 3 interface for libchemps2-3

chemps2 is a scientific library which contains a spin-adapted implementation of the density matrix renormalization group (DMRG) for ab initio quantum chemistry. This wavefunction method allows one to obtain numerical accuracy in active spaces beyond the capabilities of full configuration interaction (FCI), and allows one to extract the 2-, 3-, and 4-particle reduced density matrices (2-, 3- and 4-RDM) of the active space.

For general active spaces up to 40 electrons in 40 orbitals can be handled with DMRG, and for one-dimensional active spaces up to 100 electrons in 100 orbitals. The 2-RDM of these active spaces can also be easily extracted, while the 3- and 4-RDM are limited to about 28 orbitals.

When the active space size becomes prohibitively expensive for FCI, DMRG can be used to replace the FCI solver in the complete active space self consistent field (CASSCF) method and the corresponding complete active space second order perturbation theory (CASPT2). The corresponding methods are called DMRG-SCF and DMRG-CASPT2, respectively. For DMRG-SCF the active space 2-RDM is required, and for DMRG-CASPT2 the active space 4-RDM.

This package installs the library for Python 3.

Andra paket besläktade med python3-chemps2

  • beror
  • rekommenderar
  • föreslår
  • dep: libc6 (>= 2.14) [amd64]
    GNU C Library: Shared libraries
    också ett virtuellt paket som tillhandahålls av libc6-udeb
    dep: libc6 (>= 2.17) [arm64, ppc64el]
    dep: libc6 (>= 2.4) [armhf]
  • dep: libchemps2-3 (= 1.8.11-1build1)
    Spin-adapted DMRG for ab initio quantum chemistry
  • dep: libgcc-s1 (>= 3.3.1) [ej armhf]
    GCC support library
    dep: libgcc-s1 (>= 3.5) [armhf]
  • dep: libstdc++6 (>= 5.2)
    GNU Standard C++ Library v3
  • dep: python3 (<< 3.11)
    interactive high-level object-oriented language (default python3 version)
    dep: python3 (>= 3.10~)
  • dep: python3-numpy (>= 1:1.20.0)
    Fast array facility to the Python 3 language
  • dep: python3-numpy-abi9
    virtuellt paket som tillhandahålls av python3-numpy
  • sug: chemps2-doc
    Documentation of the libchemps2-3 package

Hämta python3-chemps2

Hämtningar för alla tillgängliga arkitekturer
Arkitektur Paketstorlek Installerad storlek Filer
amd64 78,8 kbyte279 kbyte [filförteckning]
arm64 75,1 kbyte254 kbyte [filförteckning]
armhf 75,1 kbyte187 kbyte [filförteckning]
ppc64el 85,2 kbyte418 kbyte [filförteckning]